BBM97K -OEChem-04022103043D 38 39 0 0 0 0 0 0 0999 V2000 1.7930 -2.6760 1.3308 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -0.7956 -3.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -2.8315 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -0.1071 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -1.5783 -1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -0.5972 1.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.2702 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 3.0020 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 0.9142 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 4.3637 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.7535 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -1.2873 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.6023 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1427 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -0.0257 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -1.9103 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 1.3203 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.8086 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 1.8836 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.2456 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 1.1006 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.8720 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 2.1688 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.1361 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 2.4111 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 4.2645 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 4.8755 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 4.9958 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 1.5762 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -2.5380 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -1.2532 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -2.9327 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 0.0475 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 1.9418 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -1.8556 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 2.9317 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -0.8540 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 1.5390 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END $$$$